2-[benzyl(methyl)amino]-1-[(3R)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C26H26ClN3O — CID 93226483

IUPAC2-[benzyl(methyl)amino]-1-[(3R)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc([C@H]2CC(c3ccccc3Cl)=NN2C(=O)CN(C)Cc2ccccc2)cc1
InChIInChI=1S/C26H26ClN3O/c1-19-12-14-21(15-13-19)25-16-24(22-10-6-7-11-23(22)27)28-30(25)26(31)18-29(2)17-20-8-4-3-5-9-20/h3-15,25H,16-18H2,1-2H3/t25-/m1/s1
InChIKeyCVKMSWOKOSTYOS-RUZDIDTESA-N
MW431.97 g/mol
LogP5.46
Rot. Bonds6

About 2-[benzyl(methyl)amino]-1-[(3R)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-[benzyl(methyl)amino]-1-[(3R)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 93226483) has the molecular formula C26H26ClN3O and a molecular weight of 431.97 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-1-[(3R)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-1-[(3R)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID93226483
Molecular FormulaC26H26ClN3O
Molecular Weight431.97 g/mol
Exact Mass431.18
IUPAC Name2-[benzyl(methyl)amino]-1-[(3R)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc([C@H]2CC(c3ccccc3Cl)=NN2C(=O)CN(C)Cc2ccccc2)cc1
InChIInChI=1S/C26H26ClN3O/c1-19-12-14-21(15-13-19)25-16-24(22-10-6-7-11-23(22)27)28-30(25)26(31)18-29(2)17-20-8-4-3-5-9-20/h3-15,25H,16-18H2,1-2H3/t25-/m1/s1
InChIKeyCVKMSWOKOSTYOS-RUZDIDTESA-N
XLogP5.46
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.97
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl(methyl)amino]-1-[5-(2,5-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 42844902
1-[5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone
CID 42844470
2-[benzyl(methyl)amino]-1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 42845127
2-[benzyl(methyl)amino]-1-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229618
2-[benzyl(methyl)amino]-1-[(3R)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229651
2-[benzyl(methyl)amino]-1-[3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 46031397
2-[benzyl(methyl)amino]-1-[(3R)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229896
2-[benzyl(methyl)amino]-1-[(3S)-3-(4-fluorophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229726
2-[benzyl(methyl)amino]-1-[(3S)-3-(2,5-dimethylphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229154
1-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-methoxyethyl)urea
CID 93129306
2-[benzyl(methyl)amino]-1-[(3R)-3-(4-ethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228715
1-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea
CID 93129308

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-1-[(3R)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-[benzyl(methyl)amino]-1-[(3R)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 93226483) is 2-[benzyl(methyl)amino]-1-[(3R)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-[benzyl(methyl)amino]-1-[(3R)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-[benzyl(methyl)amino]-1-[(3R)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is Cc1ccc([C@H]2CC(c3ccccc3Cl)=NN2C(=O)CN(C)Cc2ccccc2)cc1.
What is the InChIKey of 2-[benzyl(methyl)amino]-1-[(3R)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is CVKMSWOKOSTYOS-RUZDIDTESA-N. The full InChI is InChI=1S/C26H26ClN3O/c1-19-12-14-21(15-13-19)25-16-24(22-10-6-7-11-23(22)27)28-30(25)26(31)18-29(2)17-20-8-4-3-5-9-20/h3-15,25H,16-18H2,1-2H3/t25-/m1/s1.
What are the key properties of 2-[benzyl(methyl)amino]-1-[(3R)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-[benzyl(methyl)amino]-1-[(3R)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 431.97 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-1-[(3R)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 93226483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).